1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone

C14H17F2NO2 — CID 55153158

IUPAC1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(CC(=O)c2c(F)cccc2F)CCCO1
InChIInChI=1S/C14H17F2NO2/c1-10-8-17(6-3-7-19-10)9-13(18)14-11(15)4-2-5-12(14)16/h2,4-5,10H,3,6-9H2,1H3
InChIKeyIRWBWEWPSTTYKH-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.26
Rot. Bonds3

About 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone

1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 55153158) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
PubChem CID55153158
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(CC(=O)c2c(F)cccc2F)CCCO1
InChIInChI=1S/C14H17F2NO2/c1-10-8-17(6-3-7-19-10)9-13(18)14-11(15)4-2-5-12(14)16/h2,4-5,10H,3,6-9H2,1H3
InChIKeyIRWBWEWPSTTYKH-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62972902
1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 62974493
1-(2,6-difluorophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587713
1-(2,6-difluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55130596
1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62974685
1-(2,5-difluorophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794572
1-(3-bromophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794567
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 92858348
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
CID 55153161
1-(2,6-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone
CID 81475274

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone (CID 55153158) is 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone is CC1CN(CC(=O)c2c(F)cccc2F)CCCO1.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is IRWBWEWPSTTYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-10-8-17(6-3-7-19-10)9-13(18)14-11(15)4-2-5-12(14)16/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 269.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 55153158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).